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PUBCHEM-ZINC02380019

 MMsINC code: MMs02885923
Type: Neutral
Formula: C19H24N2O
SMILES:   O(CC(NCc1cc2c3c(n(c2cc1)CC)cccc3)C)C
InChI:   InChI=1/C19H24N2O/c1-4-21-18-8-6-5-7-16(18)17-11-15(9-10-19(17)21)12-20-14(2)13-22-3/h5-11,14,20H,4,12-13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.95303  SlogP: 4.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103807  Sterimol/B1: 2.36474  Sterimol/B2: 3.93962  Sterimol/B3: 4.98526
  Sterimol/B4: 8.37429  Sterimol/L: 15.8359 
 
 Surface and Volume Properties
  Accessible surface: 588.52  Positive charged surface: 409.072  Negative charged surface: 167.796  Volume: 318.875
  Hydrophobic surface: 527.587  Hydrophilic surface: 60.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02885924
PUBCHEM-ZINC02380019